2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol

C27H34F2N8O — CID 166546782

About 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol

2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol (PubChem CID 166546782) has the molecular formula C27H34F2N8O and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol
• PubChem CID: 166546782
• Molecular Formula: C27H34F2N8O
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.28
• IUPAC Name: 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol
• SMILES: CC(C)c1cnc(N2CCC23CNC3)c2cnc(Nc3ccnc(N4CCC(CCO)C(F)(F)C4)n3)cc12
• InChI: InChI=1S/C27H34F2N8O/c1-17(2)20-12-33-24(37-9-6-26(37)14-30-15-26)21-13-32-23(11-19(20)21)34-22-3-7-31-25(35-22)36-8-4-18(5-10-38)27(28,29)16-36/h3,7,11-13,17-18,30,38H,4-6,8-10,14-16H2,1-2H3,(H,31,32,34,35)
• InChIKey: QANMQKGPZNZKDN-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 102.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol?

The IUPAC name of 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol (CID 166546782) is 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol.

What is the SMILES notation for 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol?

The canonical SMILES for 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol is CC(C)c1cnc(N2CCC23CNC3)c2cnc(Nc3ccnc(N4CCC(CCO)C(F)(F)C4)n3)cc12.

What is the InChIKey of 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol?

The InChIKey is QANMQKGPZNZKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O/c1-17(2)20-12-33-24(37-9-6-26(37)14-30-15-26)21-13-32-23(11-19(20)21)34-22-3-7-31-25(35-22)36-8-4-18(5-10-38)27(28,29)16-36/h3,7,11-13,17-18,30,38H,4-6,8-10,14-16H2,1-2H3,(H,31,32,34,35).

What are the key properties of 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol?

2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol has a molecular weight of 524.62 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[8-(1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-difluoropiperidin-4-yl]ethanol is sourced from PubChem (CID 166546782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).